#!/usr/bin/env python
#    pcmsoppa_excit
#    -----------
#    Molecule:         Acrolein
#    Wave Function:    PCM-SOPPA/RPA / 3-21G
#    Test Purpose:     Test of energies and excitation energies
#                      through RESPONSE using the PCM

import os
import sys

sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from runtest_dalton import Filter, TestRun

test = TestRun(__file__, sys.argv)

f = Filter()

f.add(string = 'Final HF energy',
      rel_tolerance = 1.0e-9)

f.add(string = '@ Excitation energy :',
      rel_tolerance = 1.0e-5)

test.run(['pcmsoppa_excit.dal'], ['acrolein_3-21G.mol'], f={'out': f},
         accepted_errors=['not implemented for parallel calculations.'])

sys.exit(test.return_code)


#
